2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile

C16H22N4S — CID 43293039

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H22N4S/c17-10-12-4-2-1-3-5-14(12)21-16-19-18-15(11-6-7-11)20(16)13-8-9-13/h11-14H,1-9H2
InChIKeyBUVFHDVJEVAPSC-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.05
Rot. Bonds4

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile (PubChem CID 43293039) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile
PubChem CID43293039
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H22N4S/c17-10-12-4-2-1-3-5-14(12)21-16-19-18-15(11-6-7-11)20(16)13-8-9-13/h11-14H,1-9H2
InChIKeyBUVFHDVJEVAPSC-UHFFFAOYSA-N
XLogP4.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
CID 43293038
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine
CID 64620666
[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
CID 43530324
2-(1-cyclopropyltetrazol-5-yl)sulfanylcyclopentane-1-carbonitrile
CID 43293137
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine
CID 79841751
3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole
CID 62783896
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
CID 62806546
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one
CID 60709520
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434187
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
N-(1-cyanocycloheptyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55538605
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62921467

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile (CID 43293039) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile is N#CC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile?
The InChIKey is BUVFHDVJEVAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c17-10-12-4-2-1-3-5-14(12)21-16-19-18-15(11-6-7-11)20(16)13-8-9-13/h11-14H,1-9H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile has a molecular weight of 302.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 43293039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).