(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

C16H22N6S — CID 95294716

IUPAC(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C16H22N6S/c17-8-4-5-13(11-18)12-23-16-20-19-15(22(16)14-6-7-14)21-9-2-1-3-10-21/h13-14H,1-7,9-10,12H2/t13-/m1/s1
InChIKeyBDMNCFDJLMQLBZ-CYBMUJFWSA-N
MW330.46 g/mol
LogP3.14
Rot. Bonds7

About (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (PubChem CID 95294716) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
PubChem CID95294716
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C16H22N6S/c17-8-4-5-13(11-18)12-23-16-20-19-15(22(16)14-6-7-14)21-9-2-1-3-10-21/h13-14H,1-7,9-10,12H2/t13-/m1/s1
InChIKeyBDMNCFDJLMQLBZ-CYBMUJFWSA-N
XLogP3.14
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 16619974
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99704502
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitrile
CID 26486963
1-[5-(2-chloroprop-2-enylsulfanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 47139656
4-cyclopropyl-3-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47139658
4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47044688
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78836341
1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 42160705
(2R)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42333892
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 42200967
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16586199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (CID 95294716) is (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is N#CCC[C@H](C#N)CSc1nnc(N2CCCCC2)n1C1CC1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The InChIKey is BDMNCFDJLMQLBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N6S/c17-8-4-5-13(11-18)12-23-16-20-19-15(22(16)14-6-7-14)21-9-2-1-3-10-21/h13-14H,1-7,9-10,12H2/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile has a molecular weight of 330.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 95294716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).