N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine

C14H18N4O2S — CID 164633287

IUPACN-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine
SMILESC[C@H](Nc1n[nH]c(-c2cccc(S(C)(=O)=O)c2)n1)C1CC1
InChIInChI=1S/C14H18N4O2S/c1-9(10-6-7-10)15-14-16-13(17-18-14)11-4-3-5-12(8-11)21(2,19)20/h3-5,8-10H,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyYEUGCZWIZBEKLE-VIFPVBQESA-N
MW306.39 g/mol
LogP2.09
Rot. Bonds5

About N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine

N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 164633287) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID164633287
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine
SMILESC[C@H](Nc1n[nH]c(-c2cccc(S(C)(=O)=O)c2)n1)C1CC1
InChIInChI=1S/C14H18N4O2S/c1-9(10-6-7-10)15-14-16-13(17-18-14)11-4-3-5-12(8-11)21(2,19)20/h3-5,8-10H,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyYEUGCZWIZBEKLE-VIFPVBQESA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine (CID 164633287) is N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine is C[C@H](Nc1n[nH]c(-c2cccc(S(C)(=O)=O)c2)n1)C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is YEUGCZWIZBEKLE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(10-6-7-10)15-14-16-13(17-18-14)11-4-3-5-12(8-11)21(2,19)20/h3-5,8-10H,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine?
N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 306.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 164633287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).