N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C15H16N4S2 — CID 62346797

IUPACN-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCc1ccc(CNc2ccc(Sc3ncn[nH]3)cc2)s1
InChIInChI=1S/C15H16N4S2/c1-2-12-7-8-14(20-12)9-16-11-3-5-13(6-4-11)21-15-17-10-18-19-15/h3-8,10,16H,2,9H2,1H3,(H,17,18,19)
InChIKeyNETCSDWOZRLPAC-UHFFFAOYSA-N
MW316.46 g/mol
LogP4.19
Rot. Bonds6

About N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 62346797) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID62346797
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCc1ccc(CNc2ccc(Sc3ncn[nH]3)cc2)s1
InChIInChI=1S/C15H16N4S2/c1-2-12-7-8-14(20-12)9-16-11-3-5-13(6-4-11)21-15-17-10-18-19-15/h3-8,10,16H,2,9H2,1H3,(H,17,18,19)
InChIKeyNETCSDWOZRLPAC-UHFFFAOYSA-N
XLogP4.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102833346
N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729213
N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 62759733
N-[(5-ethylthiophen-2-yl)methyl]pyridin-4-amine
CID 103095282
N-[(5-ethylthiophen-2-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 55062602
N-[(5-ethylthiophen-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103934195
4-(chloromethyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 65025343
N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine
CID 17059912
2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
CID 43712450
4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 62346787
6-tert-butylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]pyridin-3-amine
CID 133374020
2-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 115588518

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 62346797) is N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CCc1ccc(CNc2ccc(Sc3ncn[nH]3)cc2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is NETCSDWOZRLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-2-12-7-8-14(20-12)9-16-11-3-5-13(6-4-11)21-15-17-10-18-19-15/h3-8,10,16H,2,9H2,1H3,(H,17,18,19).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 316.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 62346797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).