N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C16H20ClF2N5OS — CID 119668978

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc(SC(F)F)cc2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C16H19F2N5OS.ClH/c1-10-14(21-22-23(10)12-6-8-19-9-7-12)15(24)20-11-2-4-13(5-3-11)25-16(17)18;/h2-5,12,16,19H,6-9H2,1H3,(H,20,24);1H
InChIKeyWISSFINCRQZUAP-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.50
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119668978) has the molecular formula C16H20ClF2N5OS and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119668978
Molecular FormulaC16H20ClF2N5OS
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc(SC(F)F)cc2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C16H19F2N5OS.ClH/c1-10-14(21-22-23(10)12-6-8-19-9-7-12)15(24)20-11-2-4-13(5-3-11)25-16(17)18;/h2-5,12,16,19H,6-9H2,1H3,(H,20,24);1H
InChIKeyWISSFINCRQZUAP-UHFFFAOYSA-N
XLogP3.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-(4-methylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119694248
N-(4-fluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670658
N-[3-(difluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119767728
N-(3,5-difluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696872
N-(3-fluoro-4-methylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119674362
5-methyl-N-(3-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670413
N-[4-(1H-imidazol-2-yl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 126766931
5-methyl-N-(2-methyl-4-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119832832
N-[3-(difluoromethylsulfonyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119770459
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119709833
5-methyl-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119780303
N-(3-fluoro-4-methoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705669

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119668978) is N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1c(C(=O)Nc2ccc(SC(F)F)cc2)nnn1C1CCNCC1.Cl.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is WISSFINCRQZUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5OS.ClH/c1-10-14(21-22-23(10)12-6-8-19-9-7-12)15(24)20-11-2-4-13(5-3-11)25-16(17)18;/h2-5,12,16,19H,6-9H2,1H3,(H,20,24);1H.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 403.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119668978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).