2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile

C15H15N5S — CID 17456471

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESCC(C)c1nc(SCc2cn3ccccc3c2C#N)n[nH]1
InChIInChI=1S/C15H15N5S/c1-10(2)14-17-15(19-18-14)21-9-11-8-20-6-4-3-5-13(20)12(11)7-16/h3-6,8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyNLRTWRYAKDWVNM-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.34
Rot. Bonds4

About 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 17456471) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID17456471
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESCC(C)c1nc(SCc2cn3ccccc3c2C#N)n[nH]1
InChIInChI=1S/C15H15N5S/c1-10(2)14-17-15(19-18-14)21-9-11-8-20-6-4-3-5-13(20)12(11)7-16/h3-6,8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyNLRTWRYAKDWVNM-UHFFFAOYSA-N
XLogP3.34
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile (CID 17456471) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile is CC(C)c1nc(SCc2cn3ccccc3c2C#N)n[nH]1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is NLRTWRYAKDWVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-10(2)14-17-15(19-18-14)21-9-11-8-20-6-4-3-5-13(20)12(11)7-16/h3-6,8,10H,9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 297.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 17456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).