N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H17N5OS — CID 8945580

IUPACN-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1C1CC1
InChIInChI=1S/C16H17N5OS/c1-21-15(12-4-5-12)19-20-16(21)23-10-14(22)18-13-6-2-11(3-7-13)8-9-17/h2-3,6-7,12H,4-5,8,10H2,1H3,(H,18,22)
InChIKeyXKXPOQLZAATSDT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.49
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8945580) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8945580
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1C1CC1
InChIInChI=1S/C16H17N5OS/c1-21-15(12-4-5-12)19-20-16(21)23-10-14(22)18-13-6-2-11(3-7-13)8-9-17/h2-3,6-7,12H,4-5,8,10H2,1H3,(H,18,22)
InChIKeyXKXPOQLZAATSDT-UHFFFAOYSA-N
XLogP2.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857472
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 7628403
N-[4-(cyanomethyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8953801
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7426986
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3215004
N-[(4-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5181942
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 28581449

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8945580) is N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1C1CC1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XKXPOQLZAATSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-21-15(12-4-5-12)19-20-16(21)23-10-14(22)18-13-6-2-11(3-7-13)8-9-17/h2-3,6-7,12H,4-5,8,10H2,1H3,(H,18,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8945580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).