N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H22ClN5OS — CID 1017362

IUPACN-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyKCIUBRFMSQSRNS-UHFFFAOYSA-N
MW367.91 g/mol
LogP2.99
Rot. Bonds6

About N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017362) has the molecular formula C16H22ClN5OS and a molecular weight of 367.91 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017362
Molecular FormulaC16H22ClN5OS
Molecular Weight367.91 g/mol
Exact Mass367.12
IUPAC NameN-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyKCIUBRFMSQSRNS-UHFFFAOYSA-N
XLogP2.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[5-(2-Chloro-phenyl)-1H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclohexyl-acetamide
CID 1086725
N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017364
N-benzyl-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 974983
2-({4-[(3-bromobenzyl)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(tert-butyl)acetamide
CID 1017365
2-{[5-(4-chlorobenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopropylacetamide
CID 6469860
2-{[4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide
CID 2077608
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2624017
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(2-ethylpiperidin-1-YL)ethan-1-one
CID 16030194
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(3-phenylpropyl)acetamide
CID 16030222
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-phenylbutan-2-YL)acetamide
CID 16030226
2-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 1022011
N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2109903

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017362) is N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KCIUBRFMSQSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 367.91 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).