tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile

C24H43N19O2 — CID 159565779

IUPACtert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile
SMILESC=CC#N.C=Cc1nn[nH]n1.CCc1nn[nH]n1.CCc1nnn(CCN)n1.CCc1nnn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H19N5O2.C5H11N5.C3H6N4.C3H4N4.C3H3N/c1-5-8-12-14-15(13-8)7-6-11-9(16)17-10(2,3)4;1-2-5-7-9-10(8-5)4-3-6;2*1-2-3-4-6-7-5-3;1-2-3-4/h5-7H2,1-4H3,(H,11,16);2-4,6H2,1H3;2H2,1H3,(H,4,5,6,7);2H,1H2,(H,4,5,6,7);2H,1H2
InChIKeyMHEHGSSHOAESBS-UHFFFAOYSA-N
MW629.74 g/mol
LogP0.26
Rot. Bonds9

About tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile

tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile (PubChem CID 159565779) has the molecular formula C24H43N19O2 and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile.

Molecular Properties

Compound Nametert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile
PubChem CID159565779
Molecular FormulaC24H43N19O2
Molecular Weight629.74 g/mol
Exact Mass629.38
IUPAC Nametert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile
SMILESC=CC#N.C=Cc1nn[nH]n1.CCc1nn[nH]n1.CCc1nnn(CCN)n1.CCc1nnn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H19N5O2.C5H11N5.C3H6N4.C3H4N4.C3H3N/c1-5-8-12-14-15(13-8)7-6-11-9(16)17-10(2,3)4;1-2-5-7-9-10(8-5)4-3-6;2*1-2-3-4-6-7-5-3;1-2-3-4/h5-7H2,1-4H3,(H,11,16);2-4,6H2,1H3;2H2,1H3,(H,4,5,6,7);2H,1H2,(H,4,5,6,7);2H,1H2
InChIKeyMHEHGSSHOAESBS-UHFFFAOYSA-N
XLogP0.26
TPSA284.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 160643507
tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
CID 66486680
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
CID 102795954
2-(aminomethyl)-2-methyl-N-(2H-tetrazol-5-ylmethyl)butanamide
CID 114290570
tert-butyl N-[2-[(4-amino-3-ethyl-1-methylpyrazole-5-carbonyl)amino]ethyl]carbamate
CID 104932662
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
tert-butyl N-[2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethyl]carbamate
CID 103756562
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile?
The IUPAC name of tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile (CID 159565779) is tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile.
What is the SMILES notation for tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile?
The canonical SMILES for tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile is C=CC#N.C=Cc1nn[nH]n1.CCc1nn[nH]n1.CCc1nnn(CCN)n1.CCc1nnn(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile?
The InChIKey is MHEHGSSHOAESBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2.C5H11N5.C3H6N4.C3H4N4.C3H3N/c1-5-8-12-14-15(13-8)7-6-11-9(16)17-10(2,3)4;1-2-5-7-9-10(8-5)4-3-6;2*1-2-3-4-6-7-5-3;1-2-3-4/h5-7H2,1-4H3,(H,11,16);2-4,6H2,1H3;2H2,1H3,(H,4,5,6,7);2H,1H2,(H,4,5,6,7);2H,1H2.
What are the key properties of tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile?
tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile has a molecular weight of 629.74 g/mol, XLogP of 0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-ethyltetrazol-2-yl)ethyl]carbamate;5-ethenyl-2H-tetrazole;5-ethyl-2H-tetrazole;2-(5-ethyltetrazol-2-yl)ethanamine;prop-2-enenitrile is sourced from PubChem (CID 159565779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).