N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H22N6OS — CID 37422955

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H22N6OS/c1-14(2)24-13-21-22-18(24)26-11-17(25)20-9-15-3-5-16(6-4-15)10-23-8-7-19-12-23/h3-8,12-14H,9-11H2,1-2H3,(H,20,25)
InChIKeyQSIWVYZDSRSMOH-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.51
Rot. Bonds8

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 37422955) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID37422955
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H22N6OS/c1-14(2)24-13-21-22-18(24)26-11-17(25)20-9-15-3-5-16(6-4-15)10-23-8-7-19-12-23/h3-8,12-14H,9-11H2,1-2H3,(H,20,25)
InChIKeyQSIWVYZDSRSMOH-UHFFFAOYSA-N
XLogP2.51
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 37422955) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QSIWVYZDSRSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-14(2)24-13-21-22-18(24)26-11-17(25)20-9-15-3-5-16(6-4-15)10-23-8-7-19-12-23/h3-8,12-14H,9-11H2,1-2H3,(H,20,25).
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 370.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 37422955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).