tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate

C18H25N5O3 — CID 78860163

IUPACtert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)20-10-4-5-16(24)22-15-8-6-14(7-9-15)11-23-13-19-12-21-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyBNASRXMLRNLNMO-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate

tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate (PubChem CID 78860163) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
PubChem CID78860163
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)20-10-4-5-16(24)22-15-8-6-14(7-9-15)11-23-13-19-12-21-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyBNASRXMLRNLNMO-UHFFFAOYSA-N
XLogP2.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
CID 113269167
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
3-(cyclopropylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 60867982
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid
CID 155384533
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate (CID 78860163) is tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate?
The InChIKey is BNASRXMLRNLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)20-10-4-5-16(24)22-15-8-6-14(7-9-15)11-23-13-19-12-21-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,25)(H,22,24).
What are the key properties of tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate has a molecular weight of 359.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate is sourced from PubChem (CID 78860163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).