N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

C27H34ClFN4OS — CID 155514798

IUPACN-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCOc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIInChI=1S/C27H33FN4OS.ClH/c1-31-26(20-7-4-3-5-8-20)29-30-27(31)34-14-6-13-32(17-19-9-10-19)18-21-15-23(21)24-16-22(28)11-12-25(24)33-2;/h3-5,7-8,11-12,16,19,21,23H,6,9-10,13-15,17-18H2,1-2H3;1H
InChIKeyMJTHJIXTLXNAFQ-UHFFFAOYSA-N
MW517.11 g/mol
LogP6.05
Rot. Bonds12

About N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 155514798) has the molecular formula C27H34ClFN4OS and a molecular weight of 517.11 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
PubChem CID155514798
Molecular FormulaC27H34ClFN4OS
Molecular Weight517.11 g/mol
Exact Mass516.21
IUPAC NameN-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCOc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIInChI=1S/C27H33FN4OS.ClH/c1-31-26(20-7-4-3-5-8-20)29-30-27(31)34-14-6-13-32(17-19-9-10-19)18-21-15-23(21)24-16-22(28)11-12-25(24)33-2;/h3-5,7-8,11-12,16,19,21,23H,6,9-10,13-15,17-18H2,1-2H3;1H
InChIKeyMJTHJIXTLXNAFQ-UHFFFAOYSA-N
XLogP6.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (CID 155514798) is N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The InChIKey is MJTHJIXTLXNAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4OS.ClH/c1-31-26(20-7-4-3-5-8-20)29-30-27(31)34-14-6-13-32(17-19-9-10-19)18-21-15-23(21)24-16-22(28)11-12-25(24)33-2;/h3-5,7-8,11-12,16,19,21,23H,6,9-10,13-15,17-18H2,1-2H3;1H.
What are the key properties of N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 517.11 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 155514798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).