1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea

C12H12N10O2 — CID 4577270

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
SMILESO=C(Nc1ccc(NC(=O)Nc2ncn[nH]2)cc1)Nc1ncn[nH]1
InChIInChI=1S/C12H12N10O2/c23-11(19-9-13-5-15-21-9)17-7-1-2-8(4-3-7)18-12(24)20-10-14-6-16-22-10/h1-6H,(H3,13,15,17,19,21,23)(H3,14,16,18,20,22,24)
InChIKeyFGYSNWKTVGSCJI-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.21
Rot. Bonds4

About 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea

1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea (PubChem CID 4577270) has the molecular formula C12H12N10O2 and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
PubChem CID4577270
Molecular FormulaC12H12N10O2
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
SMILESO=C(Nc1ccc(NC(=O)Nc2ncn[nH]2)cc1)Nc1ncn[nH]1
InChIInChI=1S/C12H12N10O2/c23-11(19-9-13-5-15-21-9)17-7-1-2-8(4-3-7)18-12(24)20-10-14-6-16-22-10/h1-6H,(H3,13,15,17,19,21,23)(H3,14,16,18,20,22,24)
InChIKeyFGYSNWKTVGSCJI-UHFFFAOYSA-N
XLogP1.21
TPSA165.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.30
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea with MolForge

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Related Compounds

1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
CID 108892744
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1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 107653950
1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea
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4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide
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CID 19171442
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CID 82110523
N-(1H-1,2,4-triazol-5-yl)but-2-enamide
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CID 5020131
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
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CID 122235567

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea (CID 4577270) is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea is O=C(Nc1ccc(NC(=O)Nc2ncn[nH]2)cc1)Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea?
The InChIKey is FGYSNWKTVGSCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N10O2/c23-11(19-9-13-5-15-21-9)17-7-1-2-8(4-3-7)18-12(24)20-10-14-6-16-22-10/h1-6H,(H3,13,15,17,19,21,23)(H3,14,16,18,20,22,24).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea?
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea has a molecular weight of 328.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 4577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).