(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C13H20N4OS — CID 107457973

IUPAC(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2n[nH]c(C3CC3)n2)CCS1
InChIInChI=1S/C13H20N4OS/c1-13(2)5-6-17(7-8-19-13)12(18)11-14-10(15-16-11)9-3-4-9/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyJNAWNDZJCLFSAF-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.04
Rot. Bonds2

About (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107457973) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107457973
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2n[nH]c(C3CC3)n2)CCS1
InChIInChI=1S/C13H20N4OS/c1-13(2)5-6-17(7-8-19-13)12(18)11-14-10(15-16-11)9-3-4-9/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyJNAWNDZJCLFSAF-UHFFFAOYSA-N
XLogP2.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(3-isobutyl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide
CID 50962114
5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 114188216
1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18134336
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 18134348
N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 18144177
1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 18170061
azepan-1-yl-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 50948025
1-(cyclopropylmethyl)-2-isopropyl-4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,4-diazepane
CID 56867966
(3-amino-1H-1,2,4-triazol-5-yl)-(1,4-thiazepan-4-yl)methanone
CID 62792675
3-amino-N-(2-methyl-3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 63960396
2-butylsulfanyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510648
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiolane-3-carboxamide
CID 64510989

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107457973) is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)c2n[nH]c(C3CC3)n2)CCS1.
What is the InChIKey of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is JNAWNDZJCLFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-13(2)5-6-17(7-8-19-13)12(18)11-14-10(15-16-11)9-3-4-9/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 280.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107457973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).