N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide

C16H29N5OS — CID 122139965

IUPACN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)NCc2ncnn2C(C)(C)C)C1
InChIInChI=1S/C16H29N5OS/c1-5-23-13-8-6-7-9-20(11-13)15(22)17-10-14-18-12-19-21(14)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,22)
InChIKeyJUFCFKUQEMOPSW-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.85
Rot. Bonds4

About N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide

N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide (PubChem CID 122139965) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide
PubChem CID122139965
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC NameN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)NCc2ncnn2C(C)(C)C)C1
InChIInChI=1S/C16H29N5OS/c1-5-23-13-8-6-7-9-20(11-13)15(22)17-10-14-18-12-19-21(14)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,22)
InChIKeyJUFCFKUQEMOPSW-UHFFFAOYSA-N
XLogP2.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide
CID 124735885
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009
3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide
CID 136559242
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119323592
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide?
The IUPAC name of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide (CID 122139965) is N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide.
What is the SMILES notation for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide?
The canonical SMILES for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide is CCSC1CCCCN(C(=O)NCc2ncnn2C(C)(C)C)C1.
What is the InChIKey of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide?
The InChIKey is JUFCFKUQEMOPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-5-23-13-8-6-7-9-20(11-13)15(22)17-10-14-18-12-19-21(14)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,22).
What are the key properties of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide?
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide has a molecular weight of 339.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 122139965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).