N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide

C20H18N6OS — CID 55501140

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1
InChIInChI=1S/C20H18N6OS/c1-25-14-21-24-20(25)28-18-9-7-17(8-10-18)23-19(27)16-5-3-15(4-6-16)13-26-12-2-11-22-26/h2-12,14H,13H2,1H3,(H,23,27)
InChIKeyCSVHJPSWDAMWJM-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.46
Rot. Bonds6

About N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 55501140) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID55501140
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1
InChIInChI=1S/C20H18N6OS/c1-25-14-21-24-20(25)28-18-9-7-17(8-10-18)23-19(27)16-5-3-15(4-6-16)13-26-12-2-11-22-26/h2-12,14H,13H2,1H3,(H,23,27)
InChIKeyCSVHJPSWDAMWJM-UHFFFAOYSA-N
XLogP3.46
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(diethylamino)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 134036419
4-(pyrazol-1-ylmethyl)-N-thiophen-3-ylbenzamide
CID 175249041
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 47068407
4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
CID 55507399
4-propan-2-ylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55970703
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
5-(methoxymethyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]furan-2-carboxamide
CID 78835799
N-[4-(2-hydroxyethoxy)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 111116122
N-[4-(1,3-oxazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 78890208
4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
CID 55492919
2-chloro-4-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]benzamide
CID 39170149
N-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934045

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 55501140) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide is Cn1cnnc1Sc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is CSVHJPSWDAMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-25-14-21-24-20(25)28-18-9-7-17(8-10-18)23-19(27)16-5-3-15(4-6-16)13-26-12-2-11-22-26/h2-12,14H,13H2,1H3,(H,23,27).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 390.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55501140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).