2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile

C24H27N5OS — CID 24622859

IUPAC2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCC(C)Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1N1CCOCC1
InChIInChI=1S/C24H27N5OS/c1-18(2)16-29-23(28-11-13-30-14-12-28)26-27-24(29)31-17-19-7-9-20(10-8-19)22-6-4-3-5-21(22)15-25/h3-10,18H,11-14,16-17H2,1-2H3
InChIKeyPDHOCCXRASTGHV-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.60
Rot. Bonds7

About 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile

2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 24622859) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID24622859
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCC(C)Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1N1CCOCC1
InChIInChI=1S/C24H27N5OS/c1-18(2)16-29-23(28-11-13-30-14-12-28)26-27-24(29)31-17-19-7-9-20(10-8-19)22-6-4-3-5-21(22)15-25/h3-10,18H,11-14,16-17H2,1-2H3
InChIKeyPDHOCCXRASTGHV-UHFFFAOYSA-N
XLogP4.60
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile (CID 24622859) is 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile is CC(C)Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1N1CCOCC1.
What is the InChIKey of 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is PDHOCCXRASTGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-18(2)16-29-23(28-11-13-30-14-12-28)26-27-24(29)31-17-19-7-9-20(10-8-19)22-6-4-3-5-21(22)15-25/h3-10,18H,11-14,16-17H2,1-2H3.
What are the key properties of 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 433.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 24622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).