N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline

C13H13N5S — CID 115749257

IUPACN-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESCn1nncc1CNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H13N5S/c1-18-12(9-16-17-18)8-15-11-4-2-10(3-5-11)13-14-6-7-19-13/h2-7,9,15H,8H2,1H3
InChIKeyJXAOIRGUKBEKDH-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.55
Rot. Bonds4

About N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline

N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline (PubChem CID 115749257) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
PubChem CID115749257
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESCn1nncc1CNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H13N5S/c1-18-12(9-16-17-18)8-15-11-4-2-10(3-5-11)13-14-6-7-19-13/h2-7,9,15H,8H2,1H3
InChIKeyJXAOIRGUKBEKDH-UHFFFAOYSA-N
XLogP2.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline (CID 115749257) is N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline is Cn1nncc1CNc1ccc(-c2nccs2)cc1.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is JXAOIRGUKBEKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-18-12(9-16-17-18)8-15-11-4-2-10(3-5-11)13-14-6-7-19-13/h2-7,9,15H,8H2,1H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline?
N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 271.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 115749257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).