(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide

C14H25N5O — CID 95969106

IUPAC(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide
SMILESCCc1nncn1CCNC(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C14H25N5O/c1-3-13-17-16-11-19(13)10-7-15-14(20)18-8-4-5-12(2)6-9-18/h11-12H,3-10H2,1-2H3,(H,15,20)/t12-/m0/s1
InChIKeyJBJGVVSODDANHJ-LBPRGKRZSA-N
MW279.39 g/mol
LogP1.67
Rot. Bonds4

About (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide

(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide (PubChem CID 95969106) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide
PubChem CID95969106
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide
SMILESCCc1nncn1CCNC(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C14H25N5O/c1-3-13-17-16-11-19(13)10-7-15-14(20)18-8-4-5-12(2)6-9-18/h11-12H,3-10H2,1-2H3,(H,15,20)/t12-/m0/s1
InChIKeyJBJGVVSODDANHJ-LBPRGKRZSA-N
XLogP1.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 45199342
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 45829864
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
CID 47218838
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 47252889
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 47253016
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
CID 51082968
4-(azepan-1-ylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 53505211
1-(3-Methylbutyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53505222
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71892934
1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71893532
1-[3-(Azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894068
4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 75440447

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide?
The IUPAC name of (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide (CID 95969106) is (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide is CCc1nncn1CCNC(=O)N1CCC[C@H](C)CC1.
What is the InChIKey of (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide?
The InChIKey is JBJGVVSODDANHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N5O/c1-3-13-17-16-11-19(13)10-7-15-14(20)18-8-4-5-12(2)6-9-18/h11-12H,3-10H2,1-2H3,(H,15,20)/t12-/m0/s1.
What are the key properties of (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide?
(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide is sourced from PubChem (CID 95969106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).