(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide

C16H29N5O — CID 124842564

IUPAC(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCCn1cnnc1CNC(=O)C[C@H](C)N1CCCCCC1
InChIInChI=1S/C16H29N5O/c1-3-8-21-13-18-19-15(21)12-17-16(22)11-14(2)20-9-6-4-5-7-10-20/h13-14H,3-12H2,1-2H3,(H,17,22)/t14-/m0/s1
InChIKeyCJLXYVFEROJOKE-AWEZNQCLSA-N
MW307.44 g/mol
LogP1.96
Rot. Bonds7

About (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide

(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 124842564) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID124842564
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCCn1cnnc1CNC(=O)C[C@H](C)N1CCCCCC1
InChIInChI=1S/C16H29N5O/c1-3-8-21-13-18-19-15(21)12-17-16(22)11-14(2)20-9-6-4-5-7-10-20/h13-14H,3-12H2,1-2H3,(H,17,22)/t14-/m0/s1
InChIKeyCJLXYVFEROJOKE-AWEZNQCLSA-N
XLogP1.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 124751562
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 118793368
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664
2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 91840002
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 91785470
2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 131914115
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-pyrrol-1-ylbutanamide
CID 131910883
(3R)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 126439178
(2R)-2-(azepan-1-yl)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 95905700
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
(2R)-2-morpholin-4-yl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 97207664

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 124842564) is (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide is CCCn1cnnc1CNC(=O)C[C@H](C)N1CCCCCC1.
What is the InChIKey of (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is CJLXYVFEROJOKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N5O/c1-3-8-21-13-18-19-15(21)12-17-16(22)11-14(2)20-9-6-4-5-7-10-20/h13-14H,3-12H2,1-2H3,(H,17,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide?
(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 307.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 124842564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).